Identification

PhytoHub ID
PHUB002105
Name
test2
Systematic Name
Not Available
Synonyms
  • sdfd
CAS Number
Not Available
Average Mass
152.193
Monoisotopic Mass
152.083729626
Chemical Formula
C9H12O2
IUPAC Name
4-propylbenzene-1,2-diol
InChI Key
SCTPZNJTGOGSQD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H12O2/c1-2-3-7-4-5-8(10)9(11)6-7/h4-6,10-11H,2-3H2,1H3
SMILES
CCCC1=CC(O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
3.00e+00 g/l
LogS (ALOGPS)
-1.71
LogP (ALOGPS)
2.25
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
40.46
Refractivity
44.263000000000005
Polarizability
16.837276964382276
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.249008642788791
pKa (strongest acidic)
9.516357766282074
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Phenylpropanes
Direct Parent Name
Phenylpropanes
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Catechols", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenylpropane"]

Spectra from Phytohub

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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